Basic information
- Standard SMILES
c1cn[nH]c1- InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N- Molecular formula
- C3H4N2
- Average molar mass
- 68.08 g/mol
- Monoisotopic mass
- 68.03744813
Overview
1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
Names & identifiers
- Preferred name
- Pyrazole
- IUPAC
- 1H-pyrazole
- English name
- Pyrazole
- Molecular formula
- C3H4N2
- Molecular weight
- 68.08
Names & synonyms
pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183
Show more names
Pyrrazoleα-yrromonazolePyrazole, pure, 98%Ryrazole1,2-DIAZOL
DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ
Database identifiers
- CAS
288-13-1- PubChem CID
- 1048
- DTXSID
DTXSID2059774- ChEMBL
CHEMBL15967- ChEBI
CHEBI:17241- UNII
- 3QD5KJZ7ZJ
- EC Number
- 206-017-1
- Nikkaji
- J5.452F
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 28.1
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrazoles
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP0.13
Vapor Pressure1.19 [mmHg]
Physical Description
Liquid
Solid with an odor like pyridine; [Merck Index] Colorless crystalline solid; [Sigma-Aldrich MSDS]
Dissociation Constants2.48 (at 25 °C)
Collision Cross Section125.47 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
Physicochemical properties
- Melting point
- 67 · 67-70 °C (lit.)
- Boiling point
- 186 · 186-188 °C (lit.)
- Density
- 1.4088 · 1.4088 (rough estimate)
- vapor pressure
- 21 Pa · 21Pa at 20℃
- refractive index
- 1.4203 · 1.4203
- Flash point
- 186 · 186-188°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Methanol
- form
- Crystals or Crystalline Powder
- pka
- 2.49 · 2.49(at 25℃)
- color
- White to yellow
- Water Solubility
- SOLUBLE
- Specific Heat Capacity
- 1.19 J/ · Cp(crystal): 1.19 J/(g·K), at 25℃
- Sensitive
- Hygroscopic
- Merck
- 14 · 14,7960
- BRN
- 103775 · 103775
- InChI
- 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
- InChIKey
- WTKZEGDFNFYCGP-UHFFFAOYSA-N
- SMILES
- c1cn[nH]c1
- LogP
- 0.33 at · 0.33 at 25℃
- CAS DataBase Reference
- 288 · 288-13-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 QD5KJZ7ZJ · 3QD5KJZ7ZJ
- NIST Chemistry Reference
- 1 H-Pyrazole · 1H-Pyrazole(288-13-1)
- EPA Substance Registry System
- Pyrazole (288-13-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H311-H315-H318-H373-H412
- Precautionary statements
- 273 · P273-P280-P301+P312-P302+P352+P312-P305+P351+P338-P314
- target organs
- spleen,Thyroid
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38-52-20/21/22
- Safety Statements
- 26 · 26-36/37-61-37/39-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 1 · 1
- RTECS
- 4900000 · UQ4900000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29331990 · 29331990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
- Toxicity
- 50 · LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 265) of reports.
Danger
H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 265 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1H-Pyrazole
1H-Pyrazole is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23403
Pyrazole: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Equivocal evidence of teratogenicity in mice; Teratogenic effects observed in intraperitoneal study of rats (route of administration not relevant to humans); [REPROTOX] Causes zonal hepatitis and coma in oral lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; Teratogenicity observed in rats; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (98.9%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UQ4900000
- ridadr
- 2811
- hs_code
- 29331990
- Toxicity
- LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
- risk_code
- 22-36/37/38-52-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08
- hazard_code
- Xn
- safety_code
- 26-36/37-61-37/39-36
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- spleen,Thyroid
- Hazard statements
- H302-H311-H315-H318-H373-H412
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
- Precautionary statements
- P273-P280-P301+P312-P302+P352+P312-P305+P351+P338-P314
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Uses & manufacturing
UsesUsed as a chelating agent and in organic synthesis; [Merck Index]
U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesEtching agent
Industry UsesOther
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1H-Pyrazole: ACTIVE
Applications
UsesPyrazole is used in organic synthesis and asa chelating agent.
General DescriptionPyrazine is a heterocyclic crystalline aromatic compound with a five-membered ring containing three carbon atoms and two nitrogen atoms. It is a symmetricdiazine.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
Related reactions
1,293 records
Linked notes
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